2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde

C25H31F3N4O4 — CID 118867840

About 2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde

2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (PubChem CID 118867840) has the molecular formula C25H31F3N4O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is 2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
• PubChem CID: 118867840
• Molecular Formula: C25H31F3N4O4
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.23
• IUPAC Name: 2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
• SMILES: O=Cc1cc(OCCN2CCOCC2)ncc1OCC1=C(c2ccnn2CCC(F)(F)F)CCCC1
• InChI: InChI=1S/C25H31F3N4O4/c26-25(27,28)6-8-32-22(5-7-30-32)21-4-2-1-3-19(21)18-36-23-16-29-24(15-20(23)17-33)35-14-11-31-9-12-34-13-10-31/h5,7,15-17H,1-4,6,8-14,18H2
• InChIKey: DQHVFHVMMYSNNT-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?

The IUPAC name of 2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (CID 118867840) is 2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.

What is the SMILES notation for 2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?

The canonical SMILES for 2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is O=Cc1cc(OCCN2CCOCC2)ncc1OCC1=C(c2ccnn2CCC(F)(F)F)CCCC1.

What is the InChIKey of 2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?

The InChIKey is DQHVFHVMMYSNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O4/c26-25(27,28)6-8-32-22(5-7-30-32)21-4-2-1-3-19(21)18-36-23-16-29-24(15-20(23)17-33)35-14-11-31-9-12-34-13-10-31/h5,7,15-17H,1-4,6,8-14,18H2.

What are the key properties of 2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?

2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 508.54 g/mol, XLogP of 4.16, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 118867840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).